Theoretical profiles of selected rotational lines of C 2 CH, CN, TiO and MgH are computed by using the current models of sunspot unbrae and penumbrae. It is found that the lines of the diatomic carbides are enhanced in penumbrae relative to umbrae, while MgH lines are more strongly enhanced in umbrae than in penumbrae and the quiet photosphere. The results are discussed with respect to selecting lines suitable for studying the structure of sunspots.